[
  {
    "molid": "mol30952",
    "smiles": "Nc1c(S(=O)(=O)O)cc(/N=N\\c2ccccc2)c2c(O)cccc12",
    "microspecies": [
      {
        "id": "0_7",
        "charge": 0,
        "smiles": "Nc1c(S(=O)(=O)O)cc(/N=N\\c2ccccc2)c2c(O)cccc12",
        "std_free_energy": -3.78064227104187,
        "relative_population": 0.9993954324695009
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1c(S(=O)(=O)O)cc(/N=N\\c2ccccc2)c2c(O)cccc12",
        "std_free_energy": 11.958649635314941,
        "relative_population": 0.1638197193085718
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1c(S(=O)(=O)O)cc(/N=[NH+]\\c2ccccc2)c2c(O)cccc12",
        "std_free_energy": 10.731405258178711,
        "relative_population": 0.558922558515978
      },
      {
        "id": "1_9",
        "charge": 1,
        "smiles": "Nc1c(S(=O)(=O)O)cc(/[NH+]=N\\c2ccccc2)c2c(O)cccc12",
        "std_free_energy": 11.832234382629395,
        "relative_population": 0.1858949637826222
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1c(S(=O)(=O)[O-])cc(/N=N\\c2ccccc2)c2c(O)cccc12",
        "std_free_energy": -8.53503704071045,
        "relative_population": 0.9981285915618365
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1c(S(=O)(=O)[O-])cc(/N=N\\c2ccccc2)c2c([O-])cccc12",
        "std_free_energy": -2.4061622619628906,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.48,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]